0 B6R0.2 CC(=O)NC(C)C CS-M3536 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 CC(=O)\C=C(\C)N CS-0095595 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0035182 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.2 CC(=O)\C=C(\C)[O-] CS-0085625 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.2 CC(O)CC(=O)[O-] CS-W011168 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.2 CN(C)CC(N)=S CS-W021439 [0,0,0,0,0,0|0,1,0]=1 6 B6R0.2 NC(=O)CC(N)=O CS-W011312 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.2 [C@H](C)(O)CC(=O)[O-] CS-W016567 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.1 CC#CC(=O)O CS-W007936 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.1 CC(=O)CC#N CS-W020196 [1,0,0,0,0,0|3,0,0]=4 10 B5R0.1 CC(=O)CCCl CS-W022162 [1,0,0,0,0,0|3,0,0]=4 11 B5R0.1 CCOC(=N)N CS-W019160 [1,0,0,0,0,0|3,0,0]=4 12 B5R0.1 CN(C)NC=O CS-M2144 [1,0,0,0,0,0|1,0,0]=2 13 B5R0.1 CNCC(=O)O CS-W013507 [1,0,0,0,0,0|1,0,0]=2 14 B5R0.1 COCC(=O)O CS-W020123 [1,0,0,0,0,0|2,0,0]=3 15 B7R0.2 COC(=O)CC(=O)O CS-W007829 [0,1,0,0,0,0|3,0,0]=4 16 B7R0.2 COC(=O)CC(=O)[O-] CS-M3561 [0,1,0,0,0,0|3,0,0]=4 17 B7R0.2 C\C(C=O)=C/N(C)C CS-M0504 [0,1,0,0,0,0|1,0,1]=3 18 B7R0.2 NC[C@@H](O)CC(=O)O CS-W023137 [0,1,0,0,0,0|3,0,0]=4 19 B7R0.2 [C@@H](N)(CO)CC(C)C CS-W016592 [0,1,0,0,0,0|1,0,2]=4 20 B7R0.2 [C@H](C)(O)CC(=O)OC CS-W011223 [0,1,0,0,0,0|3,0,0]=4 21 B7R0.2 [C@H](O)(CN)CC(=O)O CS-W005749 [0,1,0,0,0,0|3,0,0]=4 22 B7R0.9 CS(=O)(=O)CC(=O)O CS-W004723 [0,1,0,0,0,0|3,0,0]=4 23 B7R0.16 CC(C)[C@H](O)C(=O)O CS-0000171 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O CS-W021072 [0,1,0,0,0,0|2,0,0]=3 25 B7R1.2 CC1=NN=C(N)C1 CS-0031478 [0,0,0,1,0,0|3,0,0]=4 26 B7R1.2 CN1CCC(O)C1 CS-M2838 [0,0,0,1,0,0|1,0,2]=4 27 B7R1.2 CN1N=NC(N)=N1 CS-0015398 [0,0,0,1,0,0|3,0,0]=4 28 B7R1.2 C[C@H]1COC(=O)O1 CS-W011314 [0,0,0,1,0,0|3,0,0]=4 29 B7R1.2 N[C@@H]1COC(=O)C1 CS-W009169 [0,0,0,1,0,0|3,0,0]=4 30 B7R1.2 O=C1CC(O)CN1 CS-W018808 [0,0,0,1,0,0|2,0,0]=3 31 B7R1.2 O=C1CCC(=O)C1 CS-D0815 [0,0,0,1,0,0|3,0,0]=4 32 B7R1.2 O=C1C[C@@H](O)CN1 CS-W013709 [0,0,0,1,0,0|2,0,0]=3 33 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS-M3337 [0,0,0,1,0,0|3,0,0]=4 34 B7R1.12 O=C(O)[C@@H]1C[C@H]1F CS-W000621 [0,0,0,1,0,0|3,0,0]=4 35 B5R0.5 CC(=O)C(=O)[O-] CS-W016629 [0,0,0,0,1,0|3,0,0]=4 36 B5R0.5 C[C@@H](Cl)C(=O)O CS-0022394 [0,0,0,0,1,0|3,0,0]=4 37 B5R0.5 C[C@@H](N)C(N)=O CS-W022738 [0,0,0,0,1,0|2,0,0]=3 38 B7R0.6 CC(=O)NN=C(C)C CS-M2558 [0,0,0,0,0,1|3,0,0]=4 39 B7R0.6 CC(=O)NNC(C)C CS-M2559 [0,0,0,0,0,1|3,0,0]=4 40 B4R0.1 CC(=O)CN CS-W004850 [2,0,0,0,0,0|1,0,0]=3 41 B4R0.1 CC(=O)CO CS-0017823 [2,0,0,0,0,0|2,0,0]=4 42 B4R0.1 CC(C)ON CS-W008733 [2,0,0,0,0,0|2,0,0]=4 43 B4R0.1 CCC(=N)N CS-W019290 [2,0,0,0,0,0|1,0,0]=3 44 B4R0.1 CCS(=O)[O-] CS-0020098 [2,0,0,0,0,0|2,0,0]=4 45 B4R0.1 CNN(C)C CS-M2145 [2,0,0,0,0,0|1,0,1]=4 46 B4R0.1 C[C@H](O)CN CS-W019029 [2,0,0,0,0,0|2,0,0]=4 47 B4R0.1 [C@@H](C)(N)CN CS-W008537 [2,0,0,0,0,0|1,0,1]=4 48 B4R0.2 CNCC#N CS-W002073 [2,0,0,0,0,0|0,0,2]=4 49 B4R0.2 CNCCBr CS-0042068 [2,0,0,0,0,0|1,0,1]=4 50 B4R0.2 CSCCN CS-0063136 [2,0,0,0,0,0|1,0,1]=4 51 B6R0.1 CNC(=O)CC#N CS-W018827 [1,1,0,0,0,0|2,0,0]=4 52 B6R0.3 CCC(N)C(=O)O CS-W011306 [1,1,0,0,0,0|2,0,0]=4 53 B6R0.3 CC[C@H](N)C(=O)O CS-0044026 [1,1,0,0,0,0|2,0,0]=4 54 B6R0.3 CC[C@H](N)C(N)=O CS-B0864 [1,1,0,0,0,0|1,0,0]=3 55 B6R0.3 CN(C)C(=O)CN CS-0041045 [1,1,0,0,0,0|0,0,2]=4 56 B6R0.3 CN[C@H](C)C(=O)O CS-0094542 [1,1,0,0,0,0|1,0,0]=3 57 B6R0.3 [C@@H](C)(NC)C(=O)O CS-W016642 [1,1,0,0,0,0|1,0,0]=3 58 B6R0.4 CCOCC(=O)O CS-0071579 [1,1,0,0,0,0|2,0,0]=4 59 B6R0.4 CNCCC(C)C CS-W018343 [1,1,0,0,0,0|1,0,1]=4 60 B6R0.4 CNCCN(C)C CS-W022914 [1,1,0,0,0,0|0,0,1]=3 61 B6R0.4 O=C(O)CCCBr CS-W016047 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.5 CC(C)(C)CCN CS-0036014 [1,1,0,0,0,0|1,0,1]=4 63 B6R0.5 CC(C)(O)CCN CS-0043489 [1,1,0,0,0,0|1,0,1]=4 64 B6R0.7 CC(C)(C)C(N)=S CS-0044786 [0,1,0,0,1,0|1,1,0]=4 65 B6R0.7 CC(C)(C)S(N)=O CS-W008628 [0,1,0,0,1,0|2,0,0]=4 66 B6R0.7 CC(C)S(N)(=O)=O CS-W005008 [0,1,0,0,1,0|2,0,0]=4 67 B8R0.23 CN(C)C(=O)NC(=N)N CS-M0831 [0,1,0,0,0,1|1,0,1]=4 68 B8R0.2 [C@@H](N)(C(=O)O)[C@@H](C)OC CS-W008464 [0,2,0,0,0,0|2,0,0]=4 69 B8R0.16 COC(CC(C)=O)OC CS-0008327 [0,2,0,0,0,0|2,0,0]=4 70 B8R0.24 CC(C)(C)OC(=O)CN CS-W019643 [0,2,0,0,0,0|2,0,0]=4 71 B8R0.24 CC(C)(C)OC(=O)NN CS-W008846 [0,2,0,0,0,0|2,0,0]=4 72 B8R0.24 CNC(=O)OC(C)(C)C CS-W007463 [0,2,0,0,0,0|2,0,0]=4 73 B8R0.34 CC(C)(CN)CC(=O)O CS-0016326 [0,2,0,0,0,0|2,0,0]=4 74 B8R0.18 CN[C@H](C(=O)O)C(C)C CS-0010219 [0,2,0,0,0,0|2,0,0]=4 75 B6R1.2 NC1CCNC1 CS-W016190 [1,0,0,1,0,0|1,0,1]=4 76 B6R1.2 O=C1CCOC1 CS-D1574 [1,0,0,1,0,0|2,0,0]=4 77 B6R1.2 O=C1NCCS1 CS-W023026 [1,0,0,1,0,0|2,0,0]=4 78 B6R1.2 [C@@H]1(C)CCNC1 CS-0044082 [1,0,0,1,0,0|1,0,1]=4 79 B6R1.3 O=CNC1CC1 CS-M1370 [1,0,0,1,0,0|2,0,0]=4 80 B6R1.3 OCCN1CC1 CS-W023058 [1,0,0,1,0,0|0,0,2]=4 81 B6R1.5 CN1CC(O)C1 CS-0041554 [1,0,0,1,0,0|0,0,2]=4 82 B6R1.5 NC1CC(=O)C1 CS-W005321 [1,0,0,1,0,0|2,0,0]=4 83 B8R1.3 CN1CCC(=O)CC1 CS-W009198 [0,0,0,1,0,1|1,0,0]=3 84 B8R1.3 CN1CCN(N)CC1 CS-0071327 [0,0,0,1,0,1|2,0,0]=4 85 B8R1.3 O=C1CC[C@@H](O)CN1 CS-D0041 [0,0,0,1,0,1|2,0,0]=4 86 B8R1.3 O=C1CC[C@H](O)CN1 CS-D0042 [0,0,0,1,0,1|2,0,0]=4 87 B8R1.51 CC1(C)CCC(=O)N1 CS-W022267 [0,0,0,1,0,1|1,0,0]=3 88 B8R1.77 CC1(C)C[C@@H]1C(N)=O CS-W013652 [0,0,0,1,0,1|1,0,0]=3 89 B8R1.34 O=C(O)CC1CCC1 CS-D0460 [0,1,0,1,0,0|2,0,0]=4 90 B8R1.50 CC1=NNC(=O)C1Br CS-0060060 [0,1,0,1,0,0|2,0,0]=4 91 B8R0.28 CN(C)C\C=C\C(=O)O CS-M0298 [0,0,0,0,0,2|1,0,0]=3